(3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran

C16H24O3 — CID 57393071

IUPAC(3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESCC(C)=CCOC1(C)C[C@@H]2OCC3=CCCC[C@]32O1
InChIInChI=1S/C16H24O3/c1-12(2)7-9-18-15(3)10-14-16(19-15)8-5-4-6-13(16)11-17-14/h6-7,14H,4-5,8-11H2,1-3H3/t14-,15?,16-/m0/s1
InChIKeyXJEFARKENJVYDZ-AQOJYXMDSA-N
MW264.36 g/mol
LogP3.35
Rot. Bonds3

About (3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran

(3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (PubChem CID 57393071) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.

Molecular Properties

Compound Name(3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
PubChem CID57393071
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESCC(C)=CCOC1(C)C[C@@H]2OCC3=CCCC[C@]32O1
InChIInChI=1S/C16H24O3/c1-12(2)7-9-18-15(3)10-14-16(19-15)8-5-4-6-13(16)11-17-14/h6-7,14H,4-5,8-11H2,1-3H3/t14-,15?,16-/m0/s1
InChIKeyXJEFARKENJVYDZ-AQOJYXMDSA-N
XLogP3.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The IUPAC name of (3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (CID 57393071) is (3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.
What is the SMILES notation for (3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The canonical SMILES for (3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is CC(C)=CCOC1(C)C[C@@H]2OCC3=CCCC[C@]32O1.
What is the InChIKey of (3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The InChIKey is XJEFARKENJVYDZ-AQOJYXMDSA-N. The full InChI is InChI=1S/C16H24O3/c1-12(2)7-9-18-15(3)10-14-16(19-15)8-5-4-6-13(16)11-17-14/h6-7,14H,4-5,8-11H2,1-3H3/t14-,15?,16-/m0/s1.
What are the key properties of (3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
(3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran has a molecular weight of 264.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is sourced from PubChem (CID 57393071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).